ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate

C13H15Br2NO2 — CID 114077403

IUPACethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1ccc(Br)c(Br)c1
InChIInChI=1S/C13H15Br2NO2/c1-3-7-16-12(13(17)18-4-2)9-5-6-10(14)11(15)8-9/h3,5-6,8,12,16H,1,4,7H2,2H3
InChIKeyQLGBHMAMSXYEDZ-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate

ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate (PubChem CID 114077403) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
PubChem CID114077403
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Nameethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate
SMILESC=CCNC(C(=O)OCC)c1ccc(Br)c(Br)c1
InChIInChI=1S/C13H15Br2NO2/c1-3-7-16-12(13(17)18-4-2)9-5-6-10(14)11(15)8-9/h3,5-6,8,12,16H,1,4,7H2,2H3
InChIKeyQLGBHMAMSXYEDZ-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)-2-(prop-2-enylamino)acetate
CID 62352914
ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
CID 62352919
ethyl 2-(2-methylquinolin-6-yl)-2-(prop-2-enylamino)acetate
CID 105378922
ethyl 2-(3-ethoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353489
ethyl 2-(prop-2-enylamino)-2-(4-propoxyphenyl)acetate
CID 62496644
ethyl 2-(butan-2-ylamino)-2-(3,4-dibromophenyl)acetate
CID 114077402
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid
CID 83230793
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114077400
methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
CID 114077398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate?
The IUPAC name of ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate (CID 114077403) is ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate.
What is the SMILES notation for ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate?
The canonical SMILES for ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate is C=CCNC(C(=O)OCC)c1ccc(Br)c(Br)c1.
What is the InChIKey of ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate?
The InChIKey is QLGBHMAMSXYEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c1-3-7-16-12(13(17)18-4-2)9-5-6-10(14)11(15)8-9/h3,5-6,8,12,16H,1,4,7H2,2H3.
What are the key properties of ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate?
ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate has a molecular weight of 377.08 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dibromophenyl)-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 114077403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).